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	hartrees
Energy at 0K	-53.213352
Energy at 298.15K	-53.219199
HF Energy	-53.213352
Nuclear repulsion energy	32.155251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	2618	2513	0.00	268.01	0.11	0.20
2	A_g	2194	2107	0.00	84.37	0.07	0.12
3	A_g	1190	1142	0.00	11.76	0.69	0.82
4	A_g	819	786	0.00	18.11	0.19	0.32
5	A_u	851	817	0.00	0.00	0.23	0.37
6	B_1g	2696	2588	0.00	108.37	0.75	0.86
7	B_1g	931	893	0.00	1.52	0.75	0.86
8	B_1u	2042	1960	3.76	0.00	0.00	0.00
9	B_1u	980	941	15.77	0.00	0.75	0.86
10	B_2g	1890	1815	0.00	5.04	0.75	0.86
11	B_2g	899	863	0.00	2.62	0.75	0.86
12	B_2u	2711	2603	167.75	0.00	0.00	0.00
13	B_2u	915	879	0.03	0.00	0.00	0.00
14	B_2u	330	317	16.70	0.00	0.00	0.00
15	B_3g	1001	961	0.00	17.89	0.75	0.86
16	B_3u	2603	2499	144.04	0.00	0.00	0.00
17	B_3u	1719	1650	417.09	0.00	0.00	0.00
18	B_3u	1182	1134	60.29	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.875	0.000	0.000
B2	-0.875	0.000	0.000
H3	0.000	0.000	0.983
H4	0.000	0.000	-0.983
H5	1.454	1.041	0.000
H6	1.454	-1.041	0.000
H7	-1.454	1.041	0.000
H8	-1.454	-1.041	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7494	1.3157	1.3157	1.1909	1.1909	2.5507	2.5507
B2	1.7494		1.3157	1.3157	2.5507	2.5507	1.1909	1.1909
H3	1.3157	1.3157		1.9655	2.0403	2.0403	2.0403	2.0403
H4	1.3157	1.3157	1.9655		2.0403	2.0403	2.0403	2.0403
H5	1.1909	2.5507	2.0403	2.0403		2.0810	2.9081	3.5760
H6	1.1909	2.5507	2.0403	2.0403	2.0810		3.5760	2.9081
H7	2.5507	1.1909	2.0403	2.0403	2.9081	3.5760		2.0810
H8	2.5507	1.1909	2.0403	2.0403	3.5760	2.9081	2.0810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.341	B1	H4	B2	83.341
H3	B1	H4	96.659	H3	B1	H5	108.870
H3	B1	H6	108.870	H3	B2	H4	96.659
H3	B2	H7	108.870	H3	B2	H8	108.870
H4	B1	H5	108.870	H4	B1	H6	108.870
H4	B2	H7	108.870	H4	B2	H8	108.870
H5	B1	H6	121.783	H7	B2	H8	121.783

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: HSEh1PBE/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	B	-0.166
2	B	-0.166
3	H	0.101
4	H	0.101
5	H	0.032
6	H	0.032
7	H	0.032
8	H	0.032

All results from a given calculation for B2H6 (Diborane)

using model chemistry: HSEh1PBE/TZVP

States and conformations

All results from a given calculation for B₂H₆ (Diborane)